Information card for entry 7208024

Structure parameters

• Chemical name: 2,4,7-trioxa-3-oxy-bicyclo[3.3.0]octane
• Formula: C5 H6 O4
• Calculated formula: C5 H6 O4
• SMILES: O=C1O[C@H]2COC[C@H]2O1
• Title of publication: Intramolecular etherification of five-membered cyclic carbonates bearing hydroxyalkyl groups
• Authors of publication: Tomczyk, Karolina M.; Guńka, Piotr A.; Parzuchowski, Paweł G.; Zachara, Janusz; Rokicki, Gabriel
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1749
• a: 4.25566 ± 0.0001 Å
• b: 10.2167 ± 0.0002 Å
• c: 12.2711 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 533.53 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No